Canakinumab / 5bvj

Calculation Parameters

Chain Sequence(s)	`VQLVESGGGVVQPGRSLRLSCAASGFTFSVYGMNWVRQAPGKGLEWVAIIWYDGDNQYYADSVKGRFTISRDNSKNTLYLQMNGLRAEDTAVYYCARDLRTGPFDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKSCDEIVLTQSPDFQSVTPKEKVTITCRASQSIGSSLHWYQQKPDQSPKLLIKYASQSFSGVPSRFSGSGSGTDFTLTINSLEAEDAAAYYCHQSSSLPFTFGPGTKVDIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC` input.pdb
Selected Chain(s)	D (Heavy), C (Light)
Distance of Aggregation	10 Å
FoldX Energy Minimization	Yes
pH Calculations	Yes
Downloads	Download all data (.tar.gz)

Aggrescan4D Profile

Chain: Show buried residues (score = 0)

Aggregation-prone (score > 0)

Soluble (score < 0)

Buried (score = 0)

Per-Residue A4D Scores

Download CSV

Minimum Score -3.7522

Maximum Score 1.0823

Average Score -0.756

Total Score -328.8395

Residues with A4D score > 0.0 are highlighted as aggregation-prone.

Classification:

Index	Residue	Chain	A4D Score	Classification
2	V	D	0.9225	Aggregation-prone
3	Q	D	-0.3509	Soluble
4	L	D	0.0000	Buried
5	V	D	0.3095	Aggregation-prone
6	E	D	0.0000	Buried
7	S	D	-0.4633	Soluble
8	G	D	-0.7153	Soluble
9	G	D	-0.3297	Soluble
11	G	D	0.1112	Aggregation-prone
12	V	D	0.4198	Aggregation-prone
13	V	D	0.0000	Buried
14	Q	D	-1.9070	Soluble
15	P	D	-2.1203	Soluble
16	G	D	-2.1823	Soluble
17	R	D	-2.8990	Soluble
18	S	D	-2.2481	Soluble
19	L	D	-1.3590	Soluble
20	R	D	-1.7006	Soluble
21	L	D	0.0000	Buried
22	S	D	-0.4070	Soluble
23	C	D	0.0000	Buried
24	A	D	-0.2872	Soluble
25	A	D	0.0000	Buried
26	S	D	-0.3463	Soluble
27	G	D	-0.0523	Soluble
28	F	D	0.3031	Aggregation-prone
29	T	D	0.2568	Aggregation-prone
30	F	D	0.0000	Buried
35	S	D	-0.2137	Soluble
36	V	D	0.6868	Aggregation-prone
37	Y	D	0.4464	Aggregation-prone
38	G	D	0.0000	Buried
39	M	D	0.0000	Buried
40	N	D	0.0000	Buried
41	W	D	0.0000	Buried
42	V	D	0.0000	Buried
43	R	D	0.0000	Buried
44	Q	D	-0.7804	Soluble
45	A	D	-1.1630	Soluble
46	P	D	-0.9430	Soluble
47	G	D	-1.4939	Soluble
48	K	D	-2.2463	Soluble
49	G	D	-1.3825	Soluble
50	L	D	0.0000	Buried
51	E	D	-0.9958	Soluble
52	W	D	0.0000	Buried
53	V	D	0.0000	Buried
54	A	D	0.0000	Buried
55	I	D	0.0000	Buried
56	I	D	0.0000	Buried
57	W	D	-0.8896	Soluble
58	Y	D	-0.3282	Soluble
59	D	D	-1.9210	Soluble
62	G	D	-2.0673	Soluble
63	D	D	-2.8828	Soluble
64	N	D	-2.3700	Soluble
65	Q	D	-1.0563	Soluble
66	Y	D	-0.2387	Soluble
67	Y	D	-0.7264	Soluble
68	A	D	-1.4822	Soluble
69	D	D	-2.6448	Soluble
70	S	D	-1.8527	Soluble
71	V	D	0.0000	Buried
72	K	D	-2.6020	Soluble
74	G	D	-1.9153	Soluble
75	R	D	-1.6951	Soluble
76	F	D	0.0000	Buried
77	T	D	-0.8968	Soluble
78	I	D	0.0000	Buried
79	S	D	-0.9258	Soluble
80	R	D	-1.1562	Soluble
81	D	D	-1.6170	Soluble
82	N	D	-1.6157	Soluble
83	S	D	-1.5387	Soluble
84	K	D	-2.2900	Soluble
85	N	D	-1.5631	Soluble
86	T	D	0.0000	Buried
87	L	D	0.0000	Buried
88	Y	D	-0.4474	Soluble
89	L	D	0.0000	Buried
90	Q	D	-1.2822	Soluble
91	M	D	0.0000	Buried
92	N	D	-2.3508	Soluble
93	G	D	-2.0081	Soluble
94	L	D	0.0000	Buried
95	R	D	-2.6715	Soluble
96	A	D	-1.7521	Soluble
97	E	D	-2.2625	Soluble
98	D	D	0.0000	Buried
99	T	D	-0.6710	Soluble
100	A	D	0.0000	Buried
101	V	D	0.2971	Aggregation-prone
102	Y	D	0.0000	Buried
103	Y	D	0.0000	Buried
104	C	D	0.0000	Buried
105	A	D	0.0000	Buried
106	R	D	0.0000	Buried
107	D	D	0.0000	Buried
108	L	D	-0.3751	Soluble
109	R	D	-1.4049	Soluble
110	T	D	-0.6621	Soluble
113	G	D	0.0000	Buried
114	P	D	0.0000	Buried
115	F	D	0.0000	Buried
116	D	D	0.0000	Buried
117	Y	D	0.5114	Aggregation-prone
118	W	D	-0.1516	Soluble
119	G	D	0.0000	Buried
120	Q	D	-1.5211	Soluble
121	G	D	0.0000	Buried
122	T	D	-0.0517	Soluble
123	L	D	0.3495	Aggregation-prone
124	V	D	0.0000	Buried
125	T	D	0.0000	Buried
126	V	D	0.0000	Buried
127	S	D	-0.8502	Soluble
128	S	D	-0.5664	Soluble
129	A	D	-0.4303	Soluble
130	S	D	-0.5422	Soluble
131	T	D	-0.5671	Soluble
132	K	D	-1.2435	Soluble
133	G	D	-1.5096	Soluble
134	P	D	0.0000	Buried
135	S	D	-0.4809	Soluble
136	V	D	0.0000	Buried
137	F	D	0.0000	Buried
138	P	D	-1.1118	Soluble
139	L	D	0.0000	Buried
140	A	D	-1.2872	Soluble
141	P	D	0.0000	Buried
142	S	D	0.0000	Buried
143	S	D	-1.1030	Soluble
144	K	D	-0.7995	Soluble
145	S	D	0.0000	Buried
146	T	D	-0.5464	Soluble
147	S	D	-0.6465	Soluble
148	G	D	-0.8242	Soluble
149	G	D	-0.8804	Soluble
150	T	D	-0.5970	Soluble
151	A	D	0.0000	Buried
152	A	D	0.0000	Buried
153	L	D	0.0000	Buried
154	G	D	0.0000	Buried
155	C	D	0.0000	Buried
156	L	D	0.0000	Buried
157	V	D	0.0000	Buried
158	K	D	-0.4762	Soluble
159	D	D	-0.7111	Soluble
160	Y	D	0.0000	Buried
161	F	D	0.0000	Buried
162	P	D	0.0000	Buried
163	E	D	-0.4092	Soluble
164	P	D	-0.7862	Soluble
165	V	D	-0.8660	Soluble
166	T	D	-0.7664	Soluble
167	V	D	-0.4370	Soluble
168	S	D	-0.4152	Soluble
169	W	D	0.0000	Buried
170	N	D	-0.7806	Soluble
171	S	D	-0.6056	Soluble
172	G	D	-0.4726	Soluble
173	A	D	-0.2123	Soluble
174	L	D	0.0083	Aggregation-prone
175	T	D	-0.1512	Soluble
176	S	D	-0.1682	Soluble
177	G	D	-0.1831	Soluble
178	V	D	0.1780	Aggregation-prone
179	H	D	-0.1792	Soluble
180	T	D	0.0454	Aggregation-prone
181	F	D	0.0000	Buried
182	P	D	-0.3129	Soluble
183	A	D	0.1611	Aggregation-prone
184	V	D	0.3901	Aggregation-prone
185	L	D	1.0823	Aggregation-prone
186	Q	D	0.0492	Aggregation-prone
187	S	D	-0.1759	Soluble
188	S	D	-0.2920	Soluble
189	G	D	-0.0636	Soluble
190	L	D	-0.0307	Soluble
191	Y	D	0.2485	Aggregation-prone
192	S	D	0.0000	Buried
193	L	D	0.0000	Buried
194	S	D	0.0000	Buried
195	S	D	0.0000	Buried
196	V	D	0.0000	Buried
197	V	D	0.0000	Buried
198	T	D	-0.1297	Soluble
199	V	D	0.0000	Buried
200	P	D	-0.5432	Soluble
201	S	D	-0.5929	Soluble
202	S	D	-0.6090	Soluble
203	S	D	-0.6698	Soluble
204	L	D	-0.8151	Soluble
205	G	D	-1.0047	Soluble
206	T	D	-0.7891	Soluble
207	Q	D	-1.3273	Soluble
208	T	D	-1.2833	Soluble
209	Y	D	0.0000	Buried
210	I	D	-1.4513	Soluble
211	C	D	0.0000	Buried
212	N	D	-1.4976	Soluble
213	V	D	0.0000	Buried
214	N	D	-2.3909	Soluble
215	H	D	0.0000	Buried
216	K	D	-2.8836	Soluble
217	P	D	-1.6020	Soluble
218	S	D	-1.8736	Soluble
219	N	D	-2.6858	Soluble
220	T	D	-2.2154	Soluble
221	K	D	-2.7842	Soluble
222	V	D	-1.5194	Soluble
223	D	D	-2.1597	Soluble
224	K	D	-2.1420	Soluble
225	R	D	-2.6982	Soluble
226	V	D	0.0000	Buried
227	E	D	-2.9510	Soluble
228	P	D	-2.1181	Soluble
229	K	D	-2.5522	Soluble
230	S	D	-1.8333	Soluble
231	C	D	-1.6212	Soluble
232	D	D	-2.1422	Soluble
1	E	C	-1.6915	Soluble
2	I	C	0.0000	Buried
3	V	C	0.7212	Aggregation-prone
4	L	C	0.0000	Buried
5	T	C	-0.6840	Soluble
6	Q	C	0.0000	Buried
7	S	C	-1.1788	Soluble
8	P	C	-1.1400	Soluble
9	D	C	-1.9899	Soluble
10	F	C	-0.9485	Soluble
11	Q	C	-0.8294	Soluble
12	S	C	-0.7852	Soluble
13	V	C	-1.5935	Soluble
14	T	C	-2.0942	Soluble
15	P	C	-2.7724	Soluble
16	K	C	-3.3959	Soluble
17	E	C	-3.7522	Soluble
18	K	C	-2.8899	Soluble
19	V	C	0.0000	Buried
20	T	C	-0.4566	Soluble
21	I	C	0.0000	Buried
22	T	C	-0.9930	Soluble
23	C	C	0.0000	Buried
24	R	C	-2.2723	Soluble
25	A	C	0.0000	Buried
26	S	C	-1.0331	Soluble
27	Q	C	-1.7072	Soluble
28	S	C	-1.4167	Soluble
29	I	C	0.0000	Buried
36	G	C	-0.8413	Soluble
37	S	C	-0.6680	Soluble
38	S	C	-0.2424	Soluble
39	L	C	0.0000	Buried
40	H	C	0.0000	Buried
41	W	C	0.0000	Buried
42	Y	C	0.0000	Buried
43	Q	C	0.0000	Buried
44	Q	C	-1.4376	Soluble
45	K	C	-2.1496	Soluble
46	P	C	-1.9768	Soluble
47	D	C	-2.8568	Soluble
48	Q	C	-2.7324	Soluble
49	S	C	-1.6851	Soluble
50	P	C	0.0000	Buried
51	K	C	-1.4220	Soluble
52	L	C	0.0000	Buried
53	L	C	0.0000	Buried
54	I	C	0.0000	Buried
55	K	C	-0.5289	Soluble
56	Y	C	-0.1989	Soluble
57	A	C	0.0000	Buried
65	S	C	-0.8400	Soluble
66	Q	C	-1.2769	Soluble
67	S	C	-0.8320	Soluble
68	F	C	-0.4668	Soluble
69	S	C	-0.4209	Soluble
70	G	C	-0.4746	Soluble
71	V	C	-0.2219	Soluble
72	P	C	-0.4801	Soluble
74	S	C	-0.5719	Soluble
75	R	C	-0.9000	Soluble
76	F	C	0.0000	Buried
77	S	C	-0.6436	Soluble
78	G	C	0.0000	Buried
79	S	C	-0.6753	Soluble
80	G	C	-0.9583	Soluble
83	S	C	-0.8314	Soluble
84	G	C	-1.2647	Soluble
85	T	C	-1.7508	Soluble
86	D	C	-2.1376	Soluble
87	F	C	0.0000	Buried
88	T	C	-0.7031	Soluble
89	L	C	0.0000	Buried
90	T	C	-0.5661	Soluble
91	I	C	0.0000	Buried
92	N	C	-2.2978	Soluble
93	S	C	-2.6645	Soluble
94	L	C	0.0000	Buried
95	E	C	-2.7558	Soluble
96	A	C	-2.3622	Soluble
97	E	C	-2.5884	Soluble
98	D	C	0.0000	Buried
99	A	C	-1.4884	Soluble
100	A	C	0.0000	Buried
101	A	C	-0.7074	Soluble
102	Y	C	0.0000	Buried
103	Y	C	0.0000	Buried
104	C	C	0.0000	Buried
105	H	C	0.0000	Buried
106	Q	C	0.0000	Buried
107	S	C	-0.2053	Soluble
108	S	C	-0.2461	Soluble
109	S	C	-0.4263	Soluble
114	L	C	0.1117	Aggregation-prone
115	P	C	-0.4420	Soluble
116	F	C	0.0000	Buried
117	T	C	0.0142	Aggregation-prone
118	F	C	0.1945	Aggregation-prone
119	G	C	0.0000	Buried
120	P	C	-0.8037	Soluble
121	G	C	-1.0197	Soluble
122	T	C	0.0000	Buried
123	K	C	-1.2186	Soluble
124	V	C	0.0000	Buried
125	D	C	0.0000	Buried
126	I	C	0.0000	Buried
127	K	C	-1.7882	Soluble
128	R	C	-1.0912	Soluble
129	T	C	-0.0706	Soluble
130	V	C	0.4712	Aggregation-prone
131	A	C	-0.0127	Soluble
132	A	C	-0.1045	Soluble
133	P	C	0.0000	Buried
134	S	C	-0.1298	Soluble
135	V	C	0.0000	Buried
136	F	C	0.0000	Buried
137	I	C	0.0000	Buried
138	F	C	0.0000	Buried
139	P	C	-0.7615	Soluble
140	P	C	-0.7603	Soluble
141	S	C	-1.6128	Soluble
142	D	C	-2.8003	Soluble
143	E	C	-2.5072	Soluble
144	Q	C	0.0000	Buried
145	L	C	-2.0377	Soluble
146	K	C	-2.6899	Soluble
147	S	C	-1.6984	Soluble
148	G	C	-1.3753	Soluble
149	T	C	-1.1485	Soluble
150	A	C	0.0000	Buried
151	S	C	0.0000	Buried
152	V	C	0.0000	Buried
153	V	C	0.0000	Buried
154	C	C	0.0000	Buried
155	L	C	0.0000	Buried
156	L	C	0.0000	Buried
157	N	C	0.0000	Buried
158	N	C	-0.8036	Soluble
159	F	C	0.0000	Buried
160	Y	C	0.0000	Buried
161	P	C	-1.5278	Soluble
162	R	C	-2.4780	Soluble
163	E	C	-2.9465	Soluble
164	A	C	-2.2857	Soluble
165	K	C	-2.4104	Soluble
166	V	C	0.0000	Buried
167	Q	C	-0.8265	Soluble
168	W	C	0.0000	Buried
169	K	C	-0.6115	Soluble
170	V	C	0.0000	Buried
171	D	C	-1.9205	Soluble
172	N	C	-1.5602	Soluble
173	A	C	-0.2543	Soluble
174	L	C	0.7339	Aggregation-prone
175	Q	C	-0.2170	Soluble
176	S	C	-0.5673	Soluble
177	G	C	-1.1454	Soluble
178	N	C	-1.3222	Soluble
179	S	C	-1.4145	Soluble
180	Q	C	-1.6417	Soluble
181	E	C	-1.9536	Soluble
182	S	C	-0.7098	Soluble
183	V	C	-0.2472	Soluble
184	T	C	-0.6070	Soluble
185	E	C	-1.6948	Soluble
186	Q	C	-1.5680	Soluble
187	D	C	-1.8102	Soluble
188	S	C	-2.0171	Soluble
189	K	C	-2.4575	Soluble
190	D	C	-1.8595	Soluble
191	S	C	0.0000	Buried
192	T	C	0.0000	Buried
193	Y	C	0.0000	Buried
194	S	C	0.0000	Buried
195	L	C	0.0000	Buried
196	S	C	0.0000	Buried
197	S	C	0.0000	Buried
198	T	C	-0.7828	Soluble
199	L	C	0.0000	Buried
200	T	C	-0.3973	Soluble
201	L	C	-0.6149	Soluble
202	S	C	-1.0103	Soluble
203	K	C	-1.9962	Soluble
204	A	C	-1.8730	Soluble
205	D	C	-2.6229	Soluble
206	Y	C	0.0000	Buried
207	E	C	-3.4552	Soluble
208	K	C	-3.6120	Soluble
209	H	C	-3.1792	Soluble
210	K	C	-3.0936	Soluble
211	V	C	-1.7800	Soluble
212	Y	C	0.0000	Buried
213	A	C	0.0000	Buried
214	C	C	0.0000	Buried
215	E	C	-0.9161	Soluble
216	V	C	0.0000	Buried
217	T	C	-1.2704	Soluble
218	H	C	0.0000	Buried
219	Q	C	-1.4497	Soluble
220	G	C	-0.3943	Soluble
221	L	C	-0.2563	Soluble
222	S	C	-0.4880	Soluble
223	S	C	-0.3935	Soluble
224	P	C	-0.5173	Soluble
225	V	C	0.1602	Aggregation-prone
226	T	C	-0.2859	Soluble
227	K	C	-0.3992	Soluble
228	S	C	-0.5232	Soluble
229	F	C	0.0000	Buried
230	N	C	-1.7375	Soluble
231	R	C	-2.4298	Soluble
232	G	C	-1.9425	Soluble
233	E	C	-2.1500	Soluble
234	C	C	-1.5574	Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer | colored by A4D score

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Downloads

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Color Legend (B-factor = A4D Score)

Score > 1.5 — highly aggregation-prone

Score 0.5–1.5 — aggregation-prone

Score ≈ 0 — buried

Score −1 to −0.5 — soluble

Score < −2.5 — highly soluble

pH Structure

Load structure at specific pH condition

A4D Score Threshold

Highlight residues > threshold in the sequence panel

Threshold: 0.0

CDR Regions

Outline CDR regions in sequence panel

HCDR1

HCDR2

HCDR3

LCDR1

LCDR2

LCDR3

Display Options

pH-Dependent Aggregation Profiles

A4D scores calculated across 11 pH conditions (4.0–9.0, step 0.5). Click a row to view the structure at that pH. The input structure is globular — max score is recommended for pH analysis.

pH	Avg A4D Score	Max A4D Score	Downloads
4.0	-0.7705	2.1395	CSV PDB
4.5	-0.8202	2.0866	CSV PDB
5.0	-0.8789	2.0128	CSV PDB
5.5	-0.9362	1.9307	CSV PDB
6.0	-0.9803	1.8534	CSV PDB
6.5	-1.001	1.7927	CSV PDB
7.0	-0.9971	1.7558	CSV PDB
7.5	-0.9766	1.739	CSV PDB
8.0	-0.9466	1.7327	CSV PDB
8.5	-0.9092	1.7403	CSV PDB
9.0	-0.8643	1.8987	CSV PDB